
 CHEMBL336124

 46 47  0  0  0  0  0  0  0  0999 V2000
    8.3033    0.2145   -0.5409 C   0  0  0  0  0
    7.4856    0.9533   -1.5894 C   0  0  0  0  0
    7.2884    2.4295   -1.2114 C   0  0  0  0  0
    6.5425    3.2548   -2.1823 N   0  0  0  0  0
    7.1846    3.3497   -3.5050 C   0  0  0  0  0
    8.5801    3.9897   -3.4576 C   0  0  0  0  0
    9.1648    4.1501   -4.8534 C   0  0  0  0  0
    5.1437    2.8090   -2.2730 C   0  0  0  0  0
    4.2831    3.8089   -2.9895 C   0  0  0  0  0
    3.6553    3.4694   -4.3180 C   0  0  0  0  0
    2.7907    3.5558   -3.0826 C   0  0  0  0  0
    1.7505    4.6570   -2.9889 C   0  0  0  0  0
    2.0673    6.0149   -2.7856 C   0  0  0  0  0
    1.0776    6.9995   -2.6901 C   0  0  0  0  0
   -0.2621    6.6321   -2.7906 C   0  0  0  0  0
   -0.6111    5.3005   -2.9930 C   0  0  0  0  0
    0.3871    4.3295   -3.0940 C   0  0  0  0  0
    1.2928    8.3374   -2.4974 O   0  0  0  0  0
    2.6474    8.7645   -2.4149 C   0  0  0  0  0
    8.4207   -0.8361   -0.8272 H   0  0  0  0  0
    7.8126    0.2473    0.4373 H   0  0  0  0  0
    9.3020    0.6526   -0.4430 H   0  0  0  0  0
    6.5176    0.4511   -1.6883 H   0  0  0  0  0
    8.0011    0.8635   -2.5505 H   0  0  0  0  0
    8.2632    2.8911   -1.0147 H   0  0  0  0  0
    6.7719    2.4808   -0.2430 H   0  0  0  0  0
    6.5752    3.9864   -4.1581 H   0  0  0  0  0
    7.2341    2.3700   -3.9949 H   0  0  0  0  0
    9.2734    3.3798   -2.8700 H   0  0  0  0  0
    8.5206    4.9747   -2.9793 H   0  0  0  0  0
    9.2893    3.1763   -5.3373 H   0  0  0  0  0
   10.1471    4.6298   -4.7987 H   0  0  0  0  0
    8.5192    4.7692   -5.4841 H   0  0  0  0  0
    4.7333    2.7131   -1.2592 H   0  0  0  0  0
    5.0664    1.8238   -2.7485 H   0  0  0  0  0
    4.6327    4.8201   -2.8315 H   0  0  0  0  0
    3.8287    2.4873   -4.7439 H   0  0  0  0  0
    3.5863    4.2578   -5.0591 H   0  0  0  0  0
    2.4638    2.6008   -2.6695 H   0  0  0  0  0
    3.1108    6.2922   -2.7018 H   0  0  0  0  0
   -1.0377    7.3894   -2.7108 H   0  0  0  0  0
   -1.6571    5.0174   -3.0713 H   0  0  0  0  0
    0.0951    3.2931   -3.2525 H   0  0  0  0  0
    3.1524    8.3136   -1.5540 H   0  0  0  0  0
    2.6483    9.8491   -2.2696 H   0  0  0  0  0
    3.1858    8.5533   -3.3452 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL336124

>  <PubChem CID>
44355165

>  <Formula>
C17H27NO

>  <Molecular Weight>
261.409000

>  <IUPAC Name>
N-[[(1S,2S)-2-(3-methoxyphenyl)cyclopropyl]methyl]-N-propylpropan-1-amine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCN(CCC)CC1CC1C2=CC(=CC=C2)OC

>  <Isomeric SMILES>
CCCN(CCC)C[C@H]1C[C@@H]1C2=CC(=CC=C2)OC

>  <InChI Std. ID>
InChI=1S/C17H27NO/c1-4-9-18(10-5-2)13-15-12-17(15)14-7-6-8-16(11-14)19-3/h6-8,11,15,17H,4-5,9-10,12-13H2,1-3H3/t15-,17-/m1/s1

>  <InChI Key>
PRZUNIFUWYUHCO-NVXWUHKLSA-N

